(2S,4R)-4-amino-N-methyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 751256
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1c(N2[C@H](C(=O)NC)C[C@H](C2)N)cc(nc1N1CCCCC1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1cc(C)nc(n1)N1CCCCC1)N
• InChI: InChI=1S/C16H26N6O/c1-11-8-14(20-16(19-11)21-6-4-3-5-7-21)22-10-12(17)9-13(22)15(23)18-2/h8,12-13H,3-7,9-10,17H2,1-2H3,(H,18,23)/t12-,13+/m1/s1
• InChIKey: YHNLEBCSVWWJFT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.294438
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9027164
• LogD (pH = 7.4): -1.7307949
• Log P: 0.77869415
• 摩尔折射率: 91.6377 cm^3
• 极化性: 34.12447 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.85
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3